Mol:FL7AAGGL0071
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
85 92 0 0 0 0 0 0 0 0999 V2000
0.8676 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0111 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 1.5589 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
4.5021 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 2.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9030 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4949 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8889 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2984 -2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7045 -3.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2814 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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S SKP 8
ID FL7AAGGL0071
KNApSAcK_ID C00014822
NAME Delphinidin 3-glucoside-7,3'-di-(6-(E)-sinapoylglucoside)
CAS_RN 799854-14-1
FORMULA C55H61O30
EXACTMASS 1201.324765612
AVERAGEMASS 1202.0548399999998
SMILES O(c(c1)c(O)c(OC)cc(C=CC(OCC(O2)C(C(O)C(O)C(Oc(c8)cc(c4c(O)8)[o+1]c(c(c7)cc(c(c7O)O)OC(O5)C(O)C(C(O)C(COC(C=Cc(c6)cc(c(c6OC)O)OC)=O)5)O)c(c4)OC(C3O)OC(CO)C(C3O)O)2)O)=O)1)C
M END
